N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide

C24H20N4O4S2 — CID 17114760

IUPACN-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)cc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C24H20N4O4S2/c1-3-32-20-11-9-15(13-19(20)28(30)31)22(29)27-24(33)26-17-10-8-16(12-14(17)2)23-25-18-6-4-5-7-21(18)34-23/h4-13H,3H2,1-2H3,(H2,26,27,29,33)
InChIKeyPUEVYHQKQXFOCR-UHFFFAOYSA-N
MW492.58 g/mol
LogP5.71
Rot. Bonds6

About N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide

N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide (PubChem CID 17114760) has the molecular formula C24H20N4O4S2 and a molecular weight of 492.58 g/mol. Its IUPAC name is N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide
PubChem CID17114760
Molecular FormulaC24H20N4O4S2
Molecular Weight492.58 g/mol
Exact Mass492.09
IUPAC NameN-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)cc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C24H20N4O4S2/c1-3-32-20-11-9-15(13-19(20)28(30)31)22(29)27-24(33)26-17-10-8-16(12-14(17)2)23-25-18-6-4-5-7-21(18)34-23/h4-13H,3H2,1-2H3,(H2,26,27,29,33)
InChIKeyPUEVYHQKQXFOCR-UHFFFAOYSA-N
XLogP5.71
TPSA106.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.58
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]-3-chloro-4-ethoxybenzamide
CID 3934866
N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-butoxybenzamide
CID 17114762
N-(1,3-benzothiazol-2-yl)-4-ethoxy-3-nitrobenzamide
CID 9391634
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 17316079
N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-propan-2-yloxybenzamide
CID 17104261
N-[[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]carbamothioyl]-4-methyl-3-nitrobenzamide
CID 3598133
N-[[5-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-3-chloro-4-methoxybenzamide
CID 2281999
N-[(6-acetamido-1,3-benzothiazol-2-yl)carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 3290714
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-chloro-4-methylbenzamide
CID 4508674
N-[[2-(1,3-benzothiazol-2-yl)-4-bromophenyl]carbamothioyl]-3-chloro-4-ethoxybenzamide
CID 3290495
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3,4-dichlorobenzamide
CID 3781166
N-[(3-chloro-2-methylphenyl)carbamothioyl]-4-ethoxy-3-nitrobenzamide
CID 1339515

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide?
The IUPAC name of N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide (CID 17114760) is N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide.
What is the SMILES notation for N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide?
The canonical SMILES for N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide is CCOc1ccc(C(=O)NC(=S)Nc2ccc(-c3nc4ccccc4s3)cc2C)cc1[N+](=O)[O-].
What is the InChIKey of N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide?
The InChIKey is PUEVYHQKQXFOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N4O4S2/c1-3-32-20-11-9-15(13-19(20)28(30)31)22(29)27-24(33)26-17-10-8-16(12-14(17)2)23-25-18-6-4-5-7-21(18)34-23/h4-13H,3H2,1-2H3,(H2,26,27,29,33).
What are the key properties of N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide?
N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide has a molecular weight of 492.58 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamothioyl]-4-ethoxy-3-nitrobenzamide is sourced from PubChem (CID 17114760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).