N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C16H11N3O5S2 — CID 3621428

IUPACN-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1nc(-c2cc([N+](=O)[O-])cs2)cs1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H11N3O5S2/c20-15(9-1-2-12-13(5-9)24-4-3-23-12)18-16-17-11(8-26-16)14-6-10(7-25-14)19(21)22/h1-2,5-8H,3-4H2,(H,17,18,20)
InChIKeyBWAURHNQCHNAGV-UHFFFAOYSA-N
MW389.41 g/mol
LogP3.80
Rot. Bonds4

About N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 3621428) has the molecular formula C16H11N3O5S2 and a molecular weight of 389.41 g/mol. Its IUPAC name is N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID3621428
Molecular FormulaC16H11N3O5S2
Molecular Weight389.41 g/mol
Exact Mass389.01
IUPAC NameN-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESO=C(Nc1nc(-c2cc([N+](=O)[O-])cs2)cs1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H11N3O5S2/c20-15(9-1-2-12-13(5-9)24-4-3-23-12)18-16-17-11(8-26-16)14-6-10(7-25-14)19(21)22/h1-2,5-8H,3-4H2,(H,17,18,20)
InChIKeyBWAURHNQCHNAGV-UHFFFAOYSA-N
XLogP3.80
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-ethoxy-N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]benzamide
CID 4610723
N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 4577932
N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 4071488
N-[4-(3-bromophenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 55334288
4-[(4-fluorophenyl)sulfonylamino]-N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]benzamide
CID 121044362
N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 5219831
4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]benzamide
CID 3466044
4-(diethylamino)-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]benzamide
CID 4245052
3-chloro-N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]benzamide
CID 5162316
N-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 1222040
N-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]-3-(4-nitrophenyl)prop-2-enamide
CID 3535396
N-[4-[2-[(6-nitro-1,3-benzothiazol-2-yl)amino]-2-oxoethyl]-1,3-thiazol-2-yl]-1,3-benzodioxole-5-carboxamide
CID 41226958

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 3621428) is N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is O=C(Nc1nc(-c2cc([N+](=O)[O-])cs2)cs1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is BWAURHNQCHNAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O5S2/c20-15(9-1-2-12-13(5-9)24-4-3-23-12)18-16-17-11(8-26-16)14-6-10(7-25-14)19(21)22/h1-2,5-8H,3-4H2,(H,17,18,20).
What are the key properties of N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 389.41 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-nitrothiophen-2-yl)-1,3-thiazol-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 3621428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).