12-(3,4-dichlorobenzoyl)-4-(1,3-thiazol-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

C20H17Cl2N5O2S — CID 155342780

IUPAC12-(3,4-dichlorobenzoyl)-4-(1,3-thiazol-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
SMILESO=C(c1ccc(Cl)c(Cl)c1)N1CCc2nn3c(c2C1)C(=O)N(Cc1nccs1)CC3
InChIInChI=1S/C20H17Cl2N5O2S/c21-14-2-1-12(9-15(14)22)19(28)25-5-3-16-13(10-25)18-20(29)26(6-7-27(18)24-16)11-17-23-4-8-30-17/h1-2,4,8-9H,3,5-7,10-11H2
InChIKeyFPDJCGQOLFODEM-UHFFFAOYSA-N
MW462.36 g/mol
LogP3.50
Rot. Bonds3

About 12-(3,4-dichlorobenzoyl)-4-(1,3-thiazol-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one

12-(3,4-dichlorobenzoyl)-4-(1,3-thiazol-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (PubChem CID 155342780) has the molecular formula C20H17Cl2N5O2S and a molecular weight of 462.36 g/mol. Its IUPAC name is 12-(3,4-dichlorobenzoyl)-4-(1,3-thiazol-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one.

Molecular Properties

Compound Name12-(3,4-dichlorobenzoyl)-4-(1,3-thiazol-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
PubChem CID155342780
Molecular FormulaC20H17Cl2N5O2S
Molecular Weight462.36 g/mol
Exact Mass461.05
IUPAC Name12-(3,4-dichlorobenzoyl)-4-(1,3-thiazol-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
SMILESO=C(c1ccc(Cl)c(Cl)c1)N1CCc2nn3c(c2C1)C(=O)N(Cc1nccs1)CC3
InChIInChI=1S/C20H17Cl2N5O2S/c21-14-2-1-12(9-15(14)22)19(28)25-5-3-16-13(10-25)18-20(29)26(6-7-27(18)24-16)11-17-23-4-8-30-17/h1-2,4,8-9H,3,5-7,10-11H2
InChIKeyFPDJCGQOLFODEM-UHFFFAOYSA-N
XLogP3.50
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.36
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12-(3,4-dichlorobenzoyl)-4-(1,3-thiazol-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one with MolForge

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Related Compounds

2-(bromomethyl)-1,3-thiazole;12-(3,4-dichlorobenzoyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one;12-(3,4-dichlorobenzoyl)-4-(1,3-thiazol-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one;hydrobromide
CID 167608190
12-(3,4-dichlorobenzoyl)-4-(pyridin-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 166018743
12-(3,4-dichlorobenzoyl)-4-[(2-methoxy-4-pyridinyl)methyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 155342804
12-(3,4-dichlorobenzoyl)-4-[(4-methoxyphenyl)methyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 155342725
12-(3,4-dichlorobenzoyl)-4-(1-phenylethenyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 155366527
(11R)-12-(3,4-dichlorobenzoyl)-4-[(3,5-difluorophenyl)methyl]-11-methyl-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 155366738
12-[4-(difluoromethyl)-3-fluorobenzoyl]-4-[(4-methoxyphenyl)methyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 155366668
(3,4-dichlorophenyl)-(3,4,9,10,14-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(16),2(6),4,10-tetraen-14-yl)methanone
CID 155343476
12-(3,4-dichlorobenzoyl)-4-(1-pyridin-4-ylethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one;(diiodo-λ3-iodanyl)-[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodane;ethyl 2-(2-aminoethyl)-5-(3,4-dichlorobenzoyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate;1-pyridin-4-ylethanone
CID 167675536
12-[4-chloro-3-(trifluoromethyl)benzoyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 167221129
13-bromo-4-(3,4-dichlorobenzoyl)-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-dien-14-one;(3,4-dichlorophenyl)-(5-thia-3,10,11,15-tetrazatetracyclo[8.7.0.02,6.012,17]heptadeca-1(17),2(6),3,11-tetraen-15-yl)methanone;(diiodo-λ3-iodanyl)-[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[[(diiodo-λ3-iodanyl)-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodanyl]-iodo-λ3-iodane
CID 167634961
(11R)-12-(3,4-dichlorobenzoyl)-11-methyl-4-[(2-methyltetrazol-5-yl)methyl]-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one
CID 155366747

Frequently Asked Questions

What is the IUPAC name of 12-(3,4-dichlorobenzoyl)-4-(1,3-thiazol-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The IUPAC name of 12-(3,4-dichlorobenzoyl)-4-(1,3-thiazol-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one (CID 155342780) is 12-(3,4-dichlorobenzoyl)-4-(1,3-thiazol-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one.
What is the SMILES notation for 12-(3,4-dichlorobenzoyl)-4-(1,3-thiazol-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The canonical SMILES for 12-(3,4-dichlorobenzoyl)-4-(1,3-thiazol-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is O=C(c1ccc(Cl)c(Cl)c1)N1CCc2nn3c(c2C1)C(=O)N(Cc1nccs1)CC3.
What is the InChIKey of 12-(3,4-dichlorobenzoyl)-4-(1,3-thiazol-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
The InChIKey is FPDJCGQOLFODEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N5O2S/c21-14-2-1-12(9-15(14)22)19(28)25-5-3-16-13(10-25)18-20(29)26(6-7-27(18)24-16)11-17-23-4-8-30-17/h1-2,4,8-9H,3,5-7,10-11H2.
What are the key properties of 12-(3,4-dichlorobenzoyl)-4-(1,3-thiazol-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one?
12-(3,4-dichlorobenzoyl)-4-(1,3-thiazol-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one has a molecular weight of 462.36 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3,4-dichlorobenzoyl)-4-(1,3-thiazol-2-ylmethyl)-4,7,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1,8-dien-3-one is sourced from PubChem (CID 155342780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).