N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide

C16H13N5O2S2 — CID 39032938

IUPACN-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
SMILESCOCc1nnc(NC(=O)c2ccc3nc(-n4cccc4)sc3c2)s1
InChIInChI=1S/C16H13N5O2S2/c1-23-9-13-19-20-15(25-13)18-14(22)10-4-5-11-12(8-10)24-16(17-11)21-6-2-3-7-21/h2-8H,9H2,1H3,(H,18,20,22)
InChIKeyBTBPSZAVWWOVEC-UHFFFAOYSA-N
MW371.45 g/mol
LogP3.34
Rot. Bonds5

About N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide

N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide (PubChem CID 39032938) has the molecular formula C16H13N5O2S2 and a molecular weight of 371.45 g/mol. Its IUPAC name is N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
PubChem CID39032938
Molecular FormulaC16H13N5O2S2
Molecular Weight371.45 g/mol
Exact Mass371.05
IUPAC NameN-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
SMILESCOCc1nnc(NC(=O)c2ccc3nc(-n4cccc4)sc3c2)s1
InChIInChI=1S/C16H13N5O2S2/c1-23-9-13-19-20-15(25-13)18-14(22)10-4-5-11-12(8-10)24-16(17-11)21-6-2-3-7-21/h2-8H,9H2,1H3,(H,18,20,22)
InChIKeyBTBPSZAVWWOVEC-UHFFFAOYSA-N
XLogP3.34
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(5-propyl-1,3,4-thiadiazol-2-yl)-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 39033471
2-(methanesulfonamido)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-1,3-benzothiazole-6-carboxamide
CID 39035040
2-amino-N-(5-propyl-1,3,4-thiadiazol-2-yl)-1,3-benzothiazole-6-carboxamide
CID 110451327
2-pyrrol-1-yl-1,3-benzothiazole-6-carboxylic acid
CID 2728386
N-[2-(3-methoxyanilino)-2-oxoethyl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 42535341
3-(butanoylamino)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 35540680
4-methoxy-N-[5-(2-methoxyethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3732616
N-[1-oxo-1-(propan-2-ylamino)propan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 74662376
N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 42535829
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-(methanesulfonamido)-1,3-benzothiazole-6-carboxamide
CID 39036878
N-[(2R)-4-(furan-2-yl)butan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 41091056
N-[(2R)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide
CID 51809095

Frequently Asked Questions

What is the IUPAC name of N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?
The IUPAC name of N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide (CID 39032938) is N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide is COCc1nnc(NC(=O)c2ccc3nc(-n4cccc4)sc3c2)s1.
What is the InChIKey of N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?
The InChIKey is BTBPSZAVWWOVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O2S2/c1-23-9-13-19-20-15(25-13)18-14(22)10-4-5-11-12(8-10)24-16(17-11)21-6-2-3-7-21/h2-8H,9H2,1H3,(H,18,20,22).
What are the key properties of N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide?
N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide has a molecular weight of 371.45 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-2-pyrrol-1-yl-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 39032938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).